English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Iron oxides and oxyhydroxides are challenging to model computationally ascompeting phases may differ in formation energies by only several kJ/mol, theyundergo magnetization transitions with temperature, their structures maycontain partially occupied sites or long-range ordering of vacancies, and someloose structures require proper description of weak interactions such ashydrogen bonding and dispersive forces. If structures and transformations areto be reliably predicted under different chemical conditions, each of thesechallenges must be overcome simultaneously, while preserving a high level ofnumerical accuracy and physical sophistication. Here we present comparativestudies of structure, magnetization, and elasticity properties of iron oxidesand oxyhydroxides using density functional theory calculations with plane-waveand locally-confined-atomic-orbital basis sets, which are implemented in VASPand SIESTA packages, respectively. We have selected hematite, maghemite,goethite, lepidocrocite, and magnetite as model systems from a total of 13known iron oxides and oxyhydroxides; and use same convergence criteria andalmost equivalent settings in order to make consistent comparisons. Our resultsshow both basis sets can reproduce the energetic stability and magneticordering, and are in agreement with experimental observations. There areadvantages to choosing one basis set over the other, depending on the intendedfocus. In our case, we find the method using PW basis set most appropriate, andcombine our results to construct the first phase diagram of iron oxides andoxyhydroxides in the space of competing chemical potentials, generated entirelyfrom first principles

Modeling the iron oxides and oxyhydroxides for the prediction of environmentally sensitive phase transformations